Compound information

Natural Products
ZC745458
Molecular Formula
C24H37N3O7
Molecular Weight
479.263150524 g/mol
Structure
IUPAC Name
methyl (2S)-2-[[(2R)-2-[[(2R)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoate
InChI
InChI=1S/C24H37N3O7/c1-15(2)11-18(21(29)26-20(13-28)23(31)33-5)25-22(30)19(12-16(3)4)27-24(32)34-14-17-9-7-6-8-10-17/h6-10,15-16,18-20,28H,11-14H2,1-5H3,(H,25,30)(H,26,29)(H,27,32)/t18-,19-,20+/m1/s1
InChI Key
HOAXIMHIEYHJHL-AQNXPRMDSA-N
SMILES
COC(=O)[C@H](CO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Source
ZINC000005028481

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 34 Ring Count 1
Heteroatom Count 10 Rotatable Bond Count 13
Hydrogen Bond Acceptor Count 7 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 143.06 Å2 LogP 2.813
LogS -4.079 LogD 3.526


Absorption

Property Value Property Value
Pgp inhibitor 0.851 Pgp substrate 0.121
HIA 0.956 F20 % 0.985
F30 % 0.005 Caco-2 -5.25
MDCK -5.169


Distribution

Property Value Property Value
BBB Penetration 0.1 PPB 57.323
VD 0.795 Fu 1.345


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.606
CYP2A6 substrate 0.296 CYP2B6 substrate 0.406
CYP2C19 inhibitor 0.619 CYP2C19 substrate 0.822
CYP2C8 substrate 0.609 CYP2C9 inhibitor 0.427
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.01
CYP2D6 substrate 0.321 CYP2E1 substrate 0.291
CYP3A4 inhibitor 0.348 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.876 CL 6.868


Toxicity

Property Value Property Value
hERG Blockers 0.005 Hepatotoxicity 0.673
Mutagenicity 0.421 Rat Oral Acute Toxicity 0.213
FDAMDD 0.061 Skin Sensitization 0.001
Carcinogenicity 0.005 Eye Corrosion 0.004
Eye Irritation 0.012 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -1.502 IGC50 2.71
LC50FM 3.719 LC50DM 4.731


Tox21 Pathway

Property Value Property Value
NR-AR 0.24 NR-AR-LBD 0.33
NR-AhR 0.003 NR-Aromatase 0.039
NR-ER 0.364 NR-ER-LBD 0.372
NR-PPAR-gamma 0.271 SR-ARE 0.468
SR-ATAD5 0.327 SR-HSE 0.073
SR-MMP 0.022 SR-p53 0.052


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